Structure Database (LMSD)

Common Name
Rhodojaponin III
Systematic Name
2β,3β-epoxy-grayanotpxane-5β,6β,10α,14β,16β-pentol
Synonyms
LM ID
LMPR0104180003
Formula
C20H32O6
Exact Mass
Calculate m/z
368.21989
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Leucothol and grayanotoxane diterpenoids [PR010418]

String Representations

InChiKey (Click to copy)
VUMZHZYKXUYIHM-GLHQSWFFSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
SMILES (Click to copy)
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@H]5O[C@H]5[C@@]4([H])[C@@](O)(C)[C@]3([H])CC1)[C@@H]2O

Other Databases

PubChem CID
21151017
Cayman ID
36345

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 345.50
Topological Polar Surface Area 113.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.19
Molar Refractivity 95.61

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Created at
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Updated at
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